EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	1H-Benzo(D)naphthalene-1,5-diol, 2,3,4,4A,5,6,7,7A,10,11-decahydro-9-(2-hydroxy-1-methylethyl)-8-(1H-indol-3-YL)-4,4A,7-trimethyl-, (1alpha,4alpha,4Aalpha,5beta,7alpha,7Abeta,9(R),11AR)-
	Molecular Formula	C28H39NO3
	IUPAC Name*	(1S,4R,4aS,5R,7R,7aS,11aS)-9-[(2S)-1-hydroxypropan-2-yl]-8-(1H-indol-3-yl)-4,4a,7-trimethyl-1,2,3,4,5,6,7,7a,10,11-decahydrobenzo[d]naphthalene-1,5-diol
	SMILES	C[C@@H]1CC[C@@H]([C@]23[C@]1([C@@H](C[C@H]([C@H]2C(=C(CC3)[C@H](C)CO)C4=CNC5=CC=CC=C54)C)O)C)O
	InChI	InChI=1S/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3/t16-,17-,18-,23+,24-,26+,27-,28+/m1/s1
	InChIKey	ZMEZVDUXYBOYTB-MPNNTWSSSA-N
	Synonyms	Dihydroxyaflavinine; 76410-56-5; 6641NS59FP; 20,25-dihydroxyaflavinine; AFLAVININE, DIHYDROXY-; 20,26-DIHYDROXYAFLAVININE; DIHYDROXYAFLAVININE, (+/-)-; Q27263954; 1H-BENZO(D)NAPHTHALENE-1,5-DIOL, 2,3,4,4A,5,6,7,7A,10,11-DECAHYDRO-9-((1R)-2-HYDROXY-1-METHYLETHYL)-8-(1H-INDOL-3-YL)-4,4A,7-TRIMETHYL-, (1R,4S,4AR,5S,7S,7AR,11AR)-REL-; 1H-BENZO(D)NAPHTHALENE-1,5-DIOL, 2,3,4,4A,5,6,7,7A,10,11-DECAHYDRO-9-(2-HYDROXY-1-METHYLETHYL)-8-(1H-INDOL-3-YL)-4,4A,7-TRIMETHYL-, (1.ALPHA.,4.ALPHA.,4A.ALPHA.,5.BETA.,7.ALPHA.,7A.BETA.,9(R),11AR)-
	CAS	76410-56-5
	PubChem CID	121491117
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	437.6	ALogp:	4.0
HBD:	4	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.5	Aromatic Rings:	5
Heavy Atoms:	32	QED Weighted:	0.516

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.045	MDCK Permeability:	0.00000533
Pgp-inhibitor:	0.987	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.965
30% Bioavailability (F30%):	0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.202	Plasma Protein Binding (PPB):	97.04%
Volume Distribution (VD):	0.796	Fu:	3.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.839	CYP1A2-substrate:	0.183
CYP2C19-inhibitor:	0.279	CYP2C19-substrate:	0.607
CYP2C9-inhibitor:	0.557	CYP2C9-substrate:	0.493
CYP2D6-inhibitor:	0.809	CYP2D6-substrate:	0.046
CYP3A4-inhibitor:	0.934	CYP3A4-substrate:	0.424

ADMET: Excretion

Clearance (CL):

9.679

Half-life (T1/2):

0.216

ADMET: Toxicity

hERG Blockers:	0.861	Human Hepatotoxicity (H-HT):	0.421
Drug-inuced Liver Injury (DILI):	0.064	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.952	Maximum Recommended Daily Dose:	0.94
Skin Sensitization:	0.894	Carcinogencity:	0.341
Eye Corrosion:	0.004	Eye Irritation:	0.03
Respiratory Toxicity:	0.982

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC002423		0.663			D0K0KH		0.293
ENC005120		0.563			D0H4JM		0.281
ENC002422		0.454			D00YLW		0.272
ENC005121		0.434			D0Z1FX		0.265
ENC002294		0.359			D06CWH		0.262
ENC002079		0.352			D01JGV		0.262
ENC005406		0.344			D0U7GP		0.262
ENC005989		0.333			D0C1IW		0.256
ENC003172		0.333			D06PTA		0.248
ENC004710		0.328			D0S0AS		0.248

*Note: the compound similarity was calculated by RDKIT.